2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide

C21H23N5O4S — CID 39967484

IUPAC2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC(N)=O)c1
InChIInChI=1S/C21H23N5O4S/c1-13-5-4-6-14(9-13)20-24-25-21(26(20)11-18(22)27)31-12-19(28)23-16-10-15(29-2)7-8-17(16)30-3/h4-10H,11-12H2,1-3H3,(H2,22,27)(H,23,28)
InChIKeyNIIORBDDYUKYKW-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.49
Rot. Bonds9

About 2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide

2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide (PubChem CID 39967484) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
PubChem CID39967484
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC(N)=O)c1
InChIInChI=1S/C21H23N5O4S/c1-13-5-4-6-14(9-13)20-24-25-21(26(20)11-18(22)27)31-12-19(28)23-16-10-15(29-2)7-8-17(16)30-3/h4-10H,11-12H2,1-3H3,(H2,22,27)(H,23,28)
InChIKeyNIIORBDDYUKYKW-UHFFFAOYSA-N
XLogP2.49
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967489
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1207206
2-[3-[2-(ethylamino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967507
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2043600
N-(5-acetamido-2-methoxyphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2034640
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301704
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(2-methoxyphenoxy)phenyl]acetamide
CID 27901920
N-(2,5-dimethoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2198141
N-(2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719393
2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 39967505
N-(2,5-dimethoxyphenyl)-2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718783
N-(2,5-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500571

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide (CID 39967484) is 2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC(N)=O)c1.
What is the InChIKey of 2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
The InChIKey is NIIORBDDYUKYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-13-5-4-6-14(9-13)20-24-25-21(26(20)11-18(22)27)31-12-19(28)23-16-10-15(29-2)7-8-17(16)30-3/h4-10H,11-12H2,1-3H3,(H2,22,27)(H,23,28).
What are the key properties of 2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide?
2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide has a molecular weight of 441.51 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 39967484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).